N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

C12H8Cl2F3N3S — CID 168617137

IUPACN-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2c(Cl)ccc(C(F)(F)F)c2Cl)n1
InChIInChI=1S/C12H8Cl2F3N3S/c1-6-5-21-11(19-6)20-18-4-7-9(13)3-2-8(10(7)14)12(15,16)17/h2-5H,1H3,(H,19,20)
InChIKeyCAHNEGGADGSWPI-UHFFFAOYSA-N
MW354.18 g/mol
LogP5.22
Rot. Bonds3

About N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168617137) has the molecular formula C12H8Cl2F3N3S and a molecular weight of 354.18 g/mol. Its IUPAC name is N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168617137
Molecular FormulaC12H8Cl2F3N3S
Molecular Weight354.18 g/mol
Exact Mass352.98
IUPAC NameN-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2c(Cl)ccc(C(F)(F)F)c2Cl)n1
InChIInChI=1S/C12H8Cl2F3N3S/c1-6-5-21-11(19-6)20-18-4-7-9(13)3-2-8(10(7)14)12(15,16)17/h2-5H,1H3,(H,19,20)
InChIKeyCAHNEGGADGSWPI-UHFFFAOYSA-N
XLogP5.22
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.18
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(2,3,6-trichlorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2787296
N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577370
N-[(3,6-dichloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617104
N-[(6-chloro-2,3-difluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617069
4-methyl-N-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]-1,3-thiazol-2-amine
CID 168619215
4-methyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168617644
N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619608
N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619158
4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol
CID 168619541
N-[[2-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619493
N-[(2,6-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616905
N-[(6-bromo-3-chloro-2-phenoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618982

Frequently Asked Questions

What is the IUPAC name of N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168617137) is N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2c(Cl)ccc(C(F)(F)F)c2Cl)n1.
What is the InChIKey of N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is CAHNEGGADGSWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3S/c1-6-5-21-11(19-6)20-18-4-7-9(13)3-2-8(10(7)14)12(15,16)17/h2-5H,1H3,(H,19,20).
What are the key properties of N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 354.18 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168617137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).